FMO DATABASE

FMODB ID: 8Q15Y

Calculation Name: 6EPC-C-Other547

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 6EPC

Chain ID: C

ChEMBL ID:

UniProt ID: P62193

Base Structure: ElectronMicroscopy

Registration Date: 2025-10-06

Reference: Sci Data 11, 1164 (2024).

DOI: https://doi.org/10.1038/s41597-024-03999-2

Apendix: None

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptAll
Protonation	MOE:Protonate 3D
Complement	MOE:Homology Modeling
Water	No
Procedure	Manual calculation
Remarks	ac.sh, 23 2024 Oct; Missing atoms/residues were imported from a 100% homology model, which was constructed by MOE.

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	249
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-3194858.973243
FMO2-HF: Nuclear repulsion	3096024.6418
FMO2-HF: Total energy	-98834.331443
FMO2-MP2: Total energy	-99119.44856

3D Structure Molmil

Snapshot

Ligand structure

Ligand Interaction

Ligand binding energy

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
N/A	N/A	N/A	N/A	N/A	N/A

Interactive mode: IFIE and PIEDA for fragment #1(A:1:MET)

Summations of interaction energy for fragment #1(A:1:MET)

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
41.091	45.864	0.467	-2.029	-3.211	-0.014

Interaction energy analysis for fragmet #1(A:1:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.909 / q_NPA : 0.952

Distance from base fragment(s) [Å]

Dist

Interaction energy by IFIE and PIEDA
[kcal/mol]

| Total | > | ES | > | EX | >
| CT+mix | > | DI(MP2) | >

Fragment charge [e]

FCHARGE q_Mulliken
q_NPA q(I=>J)

Residue

Res # RES

Sort

Graph Options

X Axis Label
Y Axis Max Y Axis Min
Display ES EX CT+mix DI(MP2)

frag_NumFragment number.	ChainChain species.	Res #Residue number.	RES3-letter code of amino acid residue, ligand and solvent molecule.	FCHARGEFormal charge [e].	q_MullikenFragment charge evaluated by Mulliken charge [e].	q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e].	DISTDistance from Ligand [Å].	TotalIFIE at MP2 level [kcal/mol].	ESElectro static interaction energy by PIEDA [kcal/mol].	EXExchange-repulsion energy by PIEDA [kcal/mol].	CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol].	DI(MP2)Dispersion energy by PIEDA [kcal/mol].	q(I=>J)Charge transfer value from I to J fragmens [e].
3	A	3	ARG	1	1.002	1.000	3.743	35.074	37.127	-0.018	-0.824	-1.211	-0.002
5	A	5	TYR	0	0.026	0.010	4.286	2.718	2.911	-0.001	-0.018	-0.174	0.000
6	A	6	ASP	-1	-0.862	-0.915	3.816	-44.328	-41.952	0.488	-1.177	-1.687	-0.012
8	A	8	ARG	1	0.828	0.906	5.299	30.667	30.741	-0.001	-0.005	-0.068	0.000
126	A	126	GLY	0	-0.043	-0.017	4.347	-3.437	-3.360	-0.001	-0.005	-0.071	0.000
4	A	4	ARG	1	0.954	0.984	5.545	37.284	37.284	0.000	0.000	0.000	0.000
7	A	7	SER	0	-0.001	-0.004	6.688	2.005	2.005	0.000	0.000	0.000	0.000
9	A	9	THR	0	0.024	0.021	6.403	1.365	1.365	0.000	0.000	0.000	0.000
10	A	10	THR	0	-0.011	0.023	8.000	0.487	0.487	0.000	0.000	0.000	0.000
11	A	11	ILE	0	-0.022	-0.024	9.732	-0.993	-0.993	0.000	0.000	0.000	0.000
12	A	12	PHE	0	0.022	0.016	12.553	0.493	0.493	0.000	0.000	0.000	0.000
13	A	13	SER	0	0.016	0.000	16.257	-0.120	-0.120	0.000	0.000	0.000	0.000
14	A	14	PRO	0	-0.015	-0.015	18.881	0.250	0.250	0.000	0.000	0.000	0.000
15	A	15	GLU	-1	-0.920	-0.962	22.132	-11.175	-11.175	0.000	0.000	0.000	0.000
16	A	16	GLY	0	-0.035	-0.005	21.671	0.339	0.339	0.000	0.000	0.000	0.000
17	A	17	ARG	1	0.851	0.915	20.741	10.711	10.711	0.000	0.000	0.000	0.000
18	A	18	LEU	0	-0.024	0.011	13.418	-0.099	-0.099	0.000	0.000	0.000	0.000
19	A	19	TYR	0	0.132	0.042	15.581	-0.141	-0.141	0.000	0.000	0.000	0.000
20	A	20	GLN	0	0.013	-0.013	10.970	0.653	0.653	0.000	0.000	0.000	0.000
21	A	21	VAL	0	-0.021	-0.011	16.653	0.157	0.157	0.000	0.000	0.000	0.000
22	A	22	GLU	-1	-0.826	-0.897	19.300	-11.414	-11.414	0.000	0.000	0.000	0.000
23	A	23	TYR	0	-0.014	-0.020	17.216	-0.017	-0.017	0.000	0.000	0.000	0.000
24	A	24	ALA	0	-0.016	-0.001	19.284	0.164	0.164	0.000	0.000	0.000	0.000
25	A	25	MET	0	-0.001	0.003	21.213	0.388	0.388	0.000	0.000	0.000	0.000
26	A	26	GLU	-1	-0.902	-0.948	24.566	-10.099	-10.099	0.000	0.000	0.000	0.000
27	A	27	ALA	0	-0.026	-0.011	22.871	0.252	0.252	0.000	0.000	0.000	0.000
28	A	28	ILE	0	-0.044	-0.031	23.929	0.220	0.220	0.000	0.000	0.000	0.000
29	A	29	GLY	0	0.003	0.005	26.669	0.335	0.335	0.000	0.000	0.000	0.000
30	A	30	HIS	0	-0.035	-0.021	26.295	0.141	0.141	0.000	0.000	0.000	0.000
31	A	31	ALA	0	-0.110	-0.040	28.388	0.153	0.153	0.000	0.000	0.000	0.000
32	A	32	GLY	0	0.018	0.018	30.317	0.128	0.128	0.000	0.000	0.000	0.000
33	A	33	THR	0	-0.039	-0.039	33.191	-0.136	-0.136	0.000	0.000	0.000	0.000
34	A	34	CYS	0	-0.083	-0.041	32.693	-0.025	-0.025	0.000	0.000	0.000	0.000
35	A	35	LEU	0	0.021	0.014	35.029	-0.107	-0.107	0.000	0.000	0.000	0.000
36	A	36	GLY	0	0.006	0.009	37.282	0.006	0.006	0.000	0.000	0.000	0.000
37	A	37	ILE	0	-0.016	-0.015	38.519	0.023	0.023	0.000	0.000	0.000	0.000
38	A	38	LEU	0	0.017	0.008	40.764	-0.022	-0.022	0.000	0.000	0.000	0.000
39	A	39	ALA	0	-0.040	-0.011	43.829	0.109	0.109	0.000	0.000	0.000	0.000
40	A	40	ASN	0	-0.005	-0.013	47.058	-0.144	-0.144	0.000	0.000	0.000	0.000
41	A	41	ASP	-1	-0.856	-0.933	49.643	-5.847	-5.847	0.000	0.000	0.000	0.000
42	A	42	GLY	0	0.001	-0.015	46.419	0.013	0.013	0.000	0.000	0.000	0.000
43	A	43	VAL	0	-0.016	0.006	41.137	-0.018	-0.018	0.000	0.000	0.000	0.000
44	A	44	LEU	0	-0.033	-0.022	41.795	0.038	0.038	0.000	0.000	0.000	0.000
45	A	45	LEU	0	0.022	0.017	35.527	-0.099	-0.099	0.000	0.000	0.000	0.000
46	A	46	ALA	0	-0.011	-0.010	39.031	0.162	0.162	0.000	0.000	0.000	0.000
47	A	47	ALA	0	0.021	0.006	35.564	-0.159	-0.159	0.000	0.000	0.000	0.000
48	A	48	GLU	-1	-0.791	-0.872	36.023	-7.964	-7.964	0.000	0.000	0.000	0.000
49	A	49	ARG	1	0.777	0.887	35.719	7.195	7.195	0.000	0.000	0.000	0.000
50	A	50	ARG	1	0.952	0.971	29.783	9.415	9.415	0.000	0.000	0.000	0.000
51	A	51	ASN	0	-0.022	-0.014	34.130	-0.190	-0.190	0.000	0.000	0.000	0.000
52	A	52	ILE	0	0.064	0.028	36.845	0.147	0.147	0.000	0.000	0.000	0.000
53	A	53	HIS	0	-0.002	-0.004	39.035	0.218	0.218	0.000	0.000	0.000	0.000
54	A	54	LYS	1	0.989	0.988	40.828	6.561	6.561	0.000	0.000	0.000	0.000
55	A	55	LEU	0	-0.040	-0.020	39.957	0.108	0.108	0.000	0.000	0.000	0.000
56	A	56	LEU	0	-0.009	-0.010	37.893	-0.284	-0.284	0.000	0.000	0.000	0.000
57	A	57	ASP	-1	-0.918	-0.959	39.133	-7.457	-7.457	0.000	0.000	0.000	0.000
58	A	58	GLU	-1	-0.891	-0.937	39.478	-7.087	-7.087	0.000	0.000	0.000	0.000
59	A	59	VAL	0	0.014	0.020	37.163	0.075	0.075	0.000	0.000	0.000	0.000
60	A	60	PHE	0	-0.034	-0.009	33.815	0.011	0.011	0.000	0.000	0.000	0.000
61	A	61	PHE	0	-0.006	-0.022	37.068	0.142	0.142	0.000	0.000	0.000	0.000
62	A	62	SER	0	0.056	0.003	36.841	0.095	0.095	0.000	0.000	0.000	0.000
63	A	63	GLU	-1	-0.947	-0.960	30.115	-9.786	-9.786	0.000	0.000	0.000	0.000
64	A	64	LYS	1	0.854	0.946	31.166	8.724	8.724	0.000	0.000	0.000	0.000
65	A	65	ILE	0	-0.007	0.000	32.460	-0.115	-0.115	0.000	0.000	0.000	0.000
66	A	66	TYR	0	0.037	0.016	28.421	0.099	0.099	0.000	0.000	0.000	0.000
67	A	67	LYS	1	0.869	0.928	33.353	7.497	7.497	0.000	0.000	0.000	0.000
68	A	68	LEU	0	-0.030	-0.010	30.453	-0.169	-0.169	0.000	0.000	0.000	0.000
69	A	69	ASN	0	0.093	0.019	33.854	-0.014	-0.014	0.000	0.000	0.000	0.000
70	A	70	GLU	-1	-0.891	-0.961	36.706	-7.545	-7.545	0.000	0.000	0.000	0.000
71	A	71	ASP	-1	-0.779	-0.906	39.084	-6.795	-6.795	0.000	0.000	0.000	0.000
72	A	72	MET	0	-0.024	-0.003	33.786	-0.119	-0.119	0.000	0.000	0.000	0.000
73	A	73	ALA	0	-0.011	0.003	35.254	-0.058	-0.058	0.000	0.000	0.000	0.000
74	A	74	CYS	0	-0.029	-0.005	30.570	-0.155	-0.155	0.000	0.000	0.000	0.000
75	A	75	SER	0	0.064	0.021	32.308	0.141	0.141	0.000	0.000	0.000	0.000
76	A	76	VAL	0	-0.035	-0.016	27.118	-0.184	-0.184	0.000	0.000	0.000	0.000
77	A	77	ALA	0	0.059	0.033	28.398	0.231	0.231	0.000	0.000	0.000	0.000
78	A	78	GLY	0	0.065	0.012	25.106	-0.279	-0.279	0.000	0.000	0.000	0.000
79	A	79	ILE	0	-0.057	-0.023	19.995	0.215	0.215	0.000	0.000	0.000	0.000
80	A	80	THR	0	0.055	0.011	23.509	-0.235	-0.235	0.000	0.000	0.000	0.000
81	A	81	SER	0	-0.017	-0.015	20.014	0.144	0.144	0.000	0.000	0.000	0.000
82	A	82	ASP	-1	-0.804	-0.876	18.345	-15.093	-15.093	0.000	0.000	0.000	0.000
83	A	83	ALA	0	0.066	0.033	20.820	0.010	0.010	0.000	0.000	0.000	0.000
84	A	84	ASN	0	0.004	0.016	23.585	0.460	0.460	0.000	0.000	0.000	0.000
85	A	85	VAL	0	-0.033	0.001	18.509	0.053	0.053	0.000	0.000	0.000	0.000
86	A	86	LEU	0	0.020	0.011	20.190	0.247	0.247	0.000	0.000	0.000	0.000
87	A	87	THR	0	-0.015	-0.029	23.241	0.358	0.358	0.000	0.000	0.000	0.000
88	A	88	ASN	0	-0.047	-0.023	25.217	0.764	0.764	0.000	0.000	0.000	0.000
89	A	89	GLU	-1	-0.909	-0.941	23.031	-11.346	-11.346	0.000	0.000	0.000	0.000
90	A	90	LEU	0	0.023	-0.001	25.487	0.383	0.383	0.000	0.000	0.000	0.000
91	A	91	ARG	1	0.865	0.935	28.009	9.827	9.827	0.000	0.000	0.000	0.000
92	A	92	LEU	0	-0.020	0.006	27.206	0.356	0.356	0.000	0.000	0.000	0.000
93	A	93	ILE	0	0.031	0.002	27.546	0.338	0.338	0.000	0.000	0.000	0.000
94	A	94	ALA	0	0.006	-0.003	29.998	0.279	0.279	0.000	0.000	0.000	0.000
95	A	95	GLN	0	-0.042	-0.022	32.845	0.268	0.268	0.000	0.000	0.000	0.000
96	A	96	ARG	1	0.853	0.934	32.226	8.852	8.852	0.000	0.000	0.000	0.000
97	A	97	TYR	0	0.044	0.023	33.855	0.191	0.191	0.000	0.000	0.000	0.000
98	A	98	LEU	0	-0.004	0.010	35.718	0.218	0.218	0.000	0.000	0.000	0.000
99	A	99	LEU	0	-0.036	-0.023	37.238	0.201	0.201	0.000	0.000	0.000	0.000
100	A	100	GLN	0	-0.052	-0.013	36.585	0.016	0.016	0.000	0.000	0.000	0.000
101	A	101	TYR	0	0.012	0.005	35.531	0.083	0.083	0.000	0.000	0.000	0.000
102	A	102	GLN	0	-0.046	-0.009	40.635	0.275	0.275	0.000	0.000	0.000	0.000
103	A	103	GLU	-1	-0.831	-0.943	39.805	-7.056	-7.056	0.000	0.000	0.000	0.000
104	A	104	PRO	0	-0.050	-0.012	39.843	-0.161	-0.161	0.000	0.000	0.000	0.000
105	A	105	ILE	0	0.027	0.005	32.663	0.006	0.006	0.000	0.000	0.000	0.000
106	A	106	PRO	0	0.058	0.036	35.424	-0.018	-0.018	0.000	0.000	0.000	0.000
107	A	107	CYS	0	-0.048	-0.009	33.526	-0.209	-0.209	0.000	0.000	0.000	0.000
108	A	108	GLU	-1	-0.845	-0.913	31.819	-8.220	-8.220	0.000	0.000	0.000	0.000
109	A	109	GLN	0	-0.009	-0.002	30.757	-0.225	-0.225	0.000	0.000	0.000	0.000
110	A	110	LEU	0	-0.035	-0.009	29.386	-0.278	-0.278	0.000	0.000	0.000	0.000
111	A	111	VAL	0	-0.028	-0.014	27.358	-0.399	-0.399	0.000	0.000	0.000	0.000
112	A	112	THR	0	0.009	0.006	25.732	-0.461	-0.461	0.000	0.000	0.000	0.000
113	A	113	ALA	0	0.065	0.041	24.474	-0.406	-0.406	0.000	0.000	0.000	0.000
114	A	114	LEU	0	-0.019	-0.008	22.600	-0.494	-0.494	0.000	0.000	0.000	0.000
115	A	115	CYS	0	-0.120	-0.061	21.354	-0.577	-0.577	0.000	0.000	0.000	0.000
116	A	116	ASP	-1	-0.856	-0.913	20.058	-12.432	-12.432	0.000	0.000	0.000	0.000
117	A	117	ILE	0	-0.033	-0.024	17.296	-0.878	-0.878	0.000	0.000	0.000	0.000
118	A	118	LYS	1	0.835	0.924	16.249	11.138	11.138	0.000	0.000	0.000	0.000
119	A	119	GLN	0	0.024	0.022	16.201	-0.977	-0.977	0.000	0.000	0.000	0.000
120	A	120	ALA	0	0.056	0.035	13.613	-0.810	-0.810	0.000	0.000	0.000	0.000
121	A	121	TYR	0	-0.081	-0.046	11.014	-1.729	-1.729	0.000	0.000	0.000	0.000
122	A	122	THR	0	-0.072	-0.043	11.082	-0.658	-0.658	0.000	0.000	0.000	0.000
123	A	123	GLN	0	0.047	0.037	12.488	-0.172	-0.172	0.000	0.000	0.000	0.000
124	A	124	PHE	0	-0.002	-0.012	9.070	-1.094	-1.094	0.000	0.000	0.000	0.000
125	A	125	GLY	0	0.008	-0.003	6.229	0.228	0.228	0.000	0.000	0.000	0.000
127	A	127	LYS	1	0.886	0.958	5.416	23.567	23.567	0.000	0.000	0.000	0.000
128	A	128	ARG	1	0.904	0.917	8.341	17.248	17.248	0.000	0.000	0.000	0.000
129	A	129	PRO	0	0.032	0.037	11.989	0.009	0.009	0.000	0.000	0.000	0.000
130	A	130	PHE	0	0.025	0.005	15.552	-0.328	-0.328	0.000	0.000	0.000	0.000
131	A	131	GLY	0	-0.004	-0.020	18.108	0.339	0.339	0.000	0.000	0.000	0.000
132	A	132	VAL	0	-0.038	-0.017	20.489	0.432	0.432	0.000	0.000	0.000	0.000
133	A	133	SER	0	0.024	0.014	23.312	-0.360	-0.360	0.000	0.000	0.000	0.000
134	A	134	LEU	0	-0.088	-0.038	24.249	0.135	0.135	0.000	0.000	0.000	0.000
135	A	135	LEU	0	-0.009	0.009	28.257	0.068	0.068	0.000	0.000	0.000	0.000
136	A	136	TYR	0	-0.020	-0.033	26.594	-0.039	-0.039	0.000	0.000	0.000	0.000
137	A	137	ILE	0	0.021	-0.001	33.325	0.141	0.141	0.000	0.000	0.000	0.000
138	A	138	GLY	0	0.069	0.007	37.065	-0.076	-0.076	0.000	0.000	0.000	0.000
139	A	139	TRP	0	-0.057	-0.023	38.809	0.128	0.128	0.000	0.000	0.000	0.000
140	A	140	ASP	-1	-0.756	-0.884	39.070	-7.428	-7.428	0.000	0.000	0.000	0.000
141	A	141	LYS	1	0.828	0.910	41.180	6.694	6.694	0.000	0.000	0.000	0.000
142	A	142	HIS	0	-0.080	-0.028	40.241	0.203	0.203	0.000	0.000	0.000	0.000
143	A	143	TYR	0	-0.015	-0.009	40.606	0.134	0.134	0.000	0.000	0.000	0.000
144	A	144	GLY	0	0.008	0.022	42.587	0.163	0.163	0.000	0.000	0.000	0.000
145	A	145	PHE	0	-0.046	-0.025	42.064	-0.156	-0.156	0.000	0.000	0.000	0.000
146	A	146	GLN	0	0.001	-0.020	36.524	-0.196	-0.196	0.000	0.000	0.000	0.000
147	A	147	LEU	0	-0.001	0.010	35.573	-0.018	-0.018	0.000	0.000	0.000	0.000
148	A	148	TYR	0	-0.008	0.001	31.113	-0.090	-0.090	0.000	0.000	0.000	0.000
149	A	149	GLN	0	0.007	0.001	28.645	0.247	0.247	0.000	0.000	0.000	0.000
150	A	150	SER	0	-0.029	-0.017	25.419	-0.164	-0.164	0.000	0.000	0.000	0.000
151	A	151	ASP	-1	-0.756	-0.869	24.264	-10.274	-10.274	0.000	0.000	0.000	0.000
152	A	152	PRO	0	0.010	-0.004	19.575	-0.321	-0.321	0.000	0.000	0.000	0.000
153	A	153	SER	0	-0.018	-0.023	18.307	-0.465	-0.465	0.000	0.000	0.000	0.000
154	A	154	GLY	0	0.001	-0.003	19.236	-0.309	-0.309	0.000	0.000	0.000	0.000
155	A	155	ASN	0	-0.048	-0.023	21.540	0.310	0.310	0.000	0.000	0.000	0.000
156	A	156	TYR	0	0.045	0.005	24.434	-0.093	-0.093	0.000	0.000	0.000	0.000
157	A	157	GLY	0	0.011	0.012	27.824	0.097	0.097	0.000	0.000	0.000	0.000
158	A	158	GLY	0	0.018	0.020	31.518	-0.034	-0.034	0.000	0.000	0.000	0.000
159	A	159	TRP	0	-0.052	-0.037	32.801	0.190	0.190	0.000	0.000	0.000	0.000
160	A	160	LYS	1	0.860	0.928	37.293	6.714	6.714	0.000	0.000	0.000	0.000
161	A	161	ALA	0	0.026	0.008	40.292	0.090	0.090	0.000	0.000	0.000	0.000
162	A	162	THR	0	-0.009	0.003	34.487	-0.034	-0.034	0.000	0.000	0.000	0.000
163	A	163	CYS	0	-0.007	-0.005	36.113	0.019	0.019	0.000	0.000	0.000	0.000
164	A	164	ILE	0	-0.007	0.019	29.359	-0.104	-0.104	0.000	0.000	0.000	0.000
165	A	165	GLY	0	0.097	0.051	31.353	0.091	0.091	0.000	0.000	0.000	0.000
166	A	166	ASN	0	0.026	0.011	32.304	-0.156	-0.156	0.000	0.000	0.000	0.000
167	A	167	ASN	0	-0.002	-0.026	34.569	0.127	0.127	0.000	0.000	0.000	0.000
168	A	168	SER	0	-0.005	0.003	33.673	0.158	0.158	0.000	0.000	0.000	0.000
169	A	169	ALA	0	0.042	0.010	35.366	0.152	0.152	0.000	0.000	0.000	0.000
170	A	170	ALA	0	0.000	0.011	36.876	0.168	0.168	0.000	0.000	0.000	0.000
171	A	171	ALA	0	0.043	0.023	38.425	0.173	0.173	0.000	0.000	0.000	0.000
172	A	172	VAL	0	0.014	0.005	36.668	0.168	0.168	0.000	0.000	0.000	0.000
173	A	173	SER	0	-0.096	-0.061	39.530	0.106	0.106	0.000	0.000	0.000	0.000
174	A	174	MET	0	-0.010	0.004	42.241	0.152	0.152	0.000	0.000	0.000	0.000
175	A	175	LEU	0	0.047	0.015	40.277	0.094	0.094	0.000	0.000	0.000	0.000
176	A	176	LYS	1	0.880	0.955	40.343	7.152	7.152	0.000	0.000	0.000	0.000
177	A	177	GLN	0	-0.049	-0.017	44.543	0.159	0.159	0.000	0.000	0.000	0.000
178	A	178	ASP	-1	-0.844	-0.936	46.868	-6.289	-6.289	0.000	0.000	0.000	0.000
179	A	179	TYR	0	0.003	-0.005	44.365	0.136	0.136	0.000	0.000	0.000	0.000
180	A	180	LYS	1	0.813	0.902	45.790	5.928	5.928	0.000	0.000	0.000	0.000
181	A	181	GLU	-1	-0.861	-0.946	44.202	-6.745	-6.745	0.000	0.000	0.000	0.000
182	A	182	GLY	0	0.014	0.002	46.130	-0.060	-0.060	0.000	0.000	0.000	0.000
183	A	183	GLU	-1	-0.901	-0.932	48.551	-5.774	-5.774	0.000	0.000	0.000	0.000
184	A	184	MET	0	-0.045	-0.003	49.029	0.074	0.074	0.000	0.000	0.000	0.000
185	A	185	THR	0	0.014	0.019	50.220	-0.046	-0.046	0.000	0.000	0.000	0.000
186	A	186	LEU	0	0.049	0.009	47.195	-0.053	-0.053	0.000	0.000	0.000	0.000
187	A	187	LYS	1	0.933	0.960	49.567	5.611	5.611	0.000	0.000	0.000	0.000
188	A	188	SER	0	0.005	-0.001	51.676	0.018	0.018	0.000	0.000	0.000	0.000
189	A	189	ALA	0	0.048	0.030	46.315	-0.053	-0.053	0.000	0.000	0.000	0.000
190	A	190	LEU	0	-0.011	-0.011	46.095	-0.117	-0.117	0.000	0.000	0.000	0.000
191	A	191	ALA	0	-0.015	-0.008	47.530	-0.065	-0.065	0.000	0.000	0.000	0.000
192	A	192	LEU	0	0.019	0.016	45.376	-0.023	-0.023	0.000	0.000	0.000	0.000
193	A	193	ALA	0	0.010	-0.003	43.138	-0.107	-0.107	0.000	0.000	0.000	0.000
194	A	194	VAL	0	-0.031	-0.021	43.773	-0.117	-0.117	0.000	0.000	0.000	0.000
195	A	195	LYS	1	0.859	0.943	46.053	5.879	5.879	0.000	0.000	0.000	0.000
196	A	196	VAL	0	-0.001	-0.006	40.568	-0.043	-0.043	0.000	0.000	0.000	0.000
197	A	197	LEU	0	0.001	0.006	39.932	-0.092	-0.092	0.000	0.000	0.000	0.000
198	A	198	ASN	0	-0.032	-0.019	42.595	-0.112	-0.112	0.000	0.000	0.000	0.000
199	A	199	LYS	1	0.780	0.867	44.164	6.185	6.185	0.000	0.000	0.000	0.000
200	A	200	THR	0	-0.071	-0.031	39.120	-0.095	-0.095	0.000	0.000	0.000	0.000
201	A	201	MET	0	-0.032	-0.004	39.122	-0.109	-0.109	0.000	0.000	0.000	0.000
202	A	202	ASP	-1	-0.887	-0.942	40.157	-7.391	-7.391	0.000	0.000	0.000	0.000
203	A	203	VAL	0	-0.077	-0.038	42.947	0.202	0.202	0.000	0.000	0.000	0.000
204	A	204	SER	0	0.068	0.034	45.318	0.007	0.007	0.000	0.000	0.000	0.000
205	A	205	LYS	1	0.877	0.957	47.676	6.133	6.133	0.000	0.000	0.000	0.000
206	A	206	LEU	0	-0.012	-0.014	43.980	0.054	0.054	0.000	0.000	0.000	0.000
207	A	207	SER	0	-0.052	-0.049	45.737	0.124	0.124	0.000	0.000	0.000	0.000
208	A	208	ALA	0	0.034	0.014	45.022	-0.122	-0.122	0.000	0.000	0.000	0.000
209	A	209	GLU	-1	-0.953	-0.958	42.052	-7.169	-7.169	0.000	0.000	0.000	0.000
210	A	210	LYS	1	0.916	0.961	41.107	6.671	6.671	0.000	0.000	0.000	0.000
211	A	211	VAL	0	0.011	0.009	40.213	-0.193	-0.193	0.000	0.000	0.000	0.000
212	A	212	GLU	-1	-0.839	-0.918	39.146	-7.042	-7.042	0.000	0.000	0.000	0.000
213	A	213	ILE	0	-0.019	-0.026	40.668	-0.058	-0.058	0.000	0.000	0.000	0.000
214	A	214	ALA	0	-0.025	-0.006	39.812	0.117	0.117	0.000	0.000	0.000	0.000
215	A	215	THR	0	-0.005	-0.014	41.826	0.010	0.010	0.000	0.000	0.000	0.000
216	A	216	LEU	0	-0.038	0.005	40.315	-0.034	-0.034	0.000	0.000	0.000	0.000
217	A	217	THR	0	0.024	0.015	43.695	0.028	0.028	0.000	0.000	0.000	0.000
218	A	218	ARG	1	0.897	0.959	44.665	6.425	6.425	0.000	0.000	0.000	0.000
219	A	219	GLU	-1	-0.765	-0.855	48.780	-5.914	-5.914	0.000	0.000	0.000	0.000
220	A	220	ASN	0	-0.008	-0.017	51.957	0.018	0.018	0.000	0.000	0.000	0.000
221	A	221	GLY	0	0.020	0.016	52.642	0.014	0.014	0.000	0.000	0.000	0.000
222	A	222	LYS	1	0.879	0.939	48.923	5.929	5.929	0.000	0.000	0.000	0.000
223	A	223	THR	0	-0.025	-0.015	43.606	0.085	0.085	0.000	0.000	0.000	0.000
224	A	224	VAL	0	0.006	0.007	45.830	-0.042	-0.042	0.000	0.000	0.000	0.000
225	A	225	ILE	0	0.031	0.039	40.140	0.009	0.009	0.000	0.000	0.000	0.000
226	A	226	ARG	1	0.760	0.846	42.878	6.208	6.208	0.000	0.000	0.000	0.000
227	A	227	VAL	0	0.037	0.029	41.480	-0.082	-0.082	0.000	0.000	0.000	0.000
228	A	228	LEU	0	-0.014	0.006	43.221	0.188	0.188	0.000	0.000	0.000	0.000
229	A	229	LYS	1	0.975	0.975	45.857	6.160	6.160	0.000	0.000	0.000	0.000
230	A	230	GLN	0	0.127	0.052	44.611	0.099	0.099	0.000	0.000	0.000	0.000
231	A	231	LYS	1	0.954	0.965	48.731	5.732	5.732	0.000	0.000	0.000	0.000
232	A	232	GLU	-1	-0.895	-0.925	49.896	-5.705	-5.705	0.000	0.000	0.000	0.000
233	A	233	VAL	0	0.061	0.033	45.422	0.053	0.053	0.000	0.000	0.000	0.000
234	A	234	GLU	-1	-0.893	-0.941	48.598	-5.724	-5.724	0.000	0.000	0.000	0.000
235	A	235	GLN	0	-0.080	-0.045	51.207	0.163	0.163	0.000	0.000	0.000	0.000
236	A	236	LEU	0	-0.026	-0.023	47.844	0.106	0.106	0.000	0.000	0.000	0.000
237	A	237	ILE	0	0.031	0.016	46.935	0.041	0.041	0.000	0.000	0.000	0.000
238	A	238	LYS	1	0.828	0.907	51.119	5.614	5.614	0.000	0.000	0.000	0.000
239	A	239	LYS	1	0.847	0.927	53.323	5.694	5.694	0.000	0.000	0.000	0.000
240	A	240	HIS	0	-0.013	-0.001	49.842	0.029	0.029	0.000	0.000	0.000	0.000
241	A	241	GLU	-1	-0.830	-0.926	51.386	-5.936	-5.936	0.000	0.000	0.000	0.000
242	A	242	GLU	-1	-0.898	-0.932	54.508	-5.008	-5.008	0.000	0.000	0.000	0.000
243	A	243	GLU	-1	-0.876	-0.949	53.003	-5.637	-5.637	0.000	0.000	0.000	0.000
244	A	244	GLU	-1	-0.774	-0.895	50.381	-6.042	-6.042	0.000	0.000	0.000	0.000
245	A	245	ALA	0	-0.005	-0.001	54.174	0.021	0.021	0.000	0.000	0.000	0.000
246	A	246	LYS	1	0.785	0.883	57.253	5.136	5.136	0.000	0.000	0.000	0.000
247	A	247	ALA	0	-0.055	-0.007	54.332	0.060	0.060	0.000	0.000	0.000	0.000
248	A	248	GLU	-1	-0.866	-0.928	51.338	-5.921	-5.921	0.000	0.000	0.000	0.000
249	A	249	ARG	0	0.003	0.016	55.478	-0.328	-0.328	0.000	0.000	0.000	0.000

Top

Graph

Overview

Highlights

Data Search

Manual

Support

Interactive mode: IFIE and PIEDA for fragment #1(A:1:MET)